REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zak_1_B DATA FIRST_RESID 3 DATA SEQUENCE ADPLKVMISG APASGKGTQC ELIKTKYQLA HISAGDLLRA EIAAGSENGK DATA SEQUENCE RAKEFMEKGQ LVPDEIVVNM VKERLRQPDA QENGWLLDGY PRSYSQAMAL DATA SEQUENCE ETLEIRPDTF ILLDVPDELL VERVVGRRLD PVTGKIYHLK YSPPENEEIA DATA SEQUENCE SRLTQRFDDT EEKVKLRLET YYQNIESLLS TYENIIVKVQ GDATVDAVFA DATA SEQUENCE KIDELLGSIL EKKNEMVSST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.579 177.584 -0.008 0.000 1.274 3 A CA 0.000 52.065 52.037 0.047 0.000 0.836 3 A CB 0.000 19.045 19.000 0.074 0.000 0.831 4 D N 0.404 120.804 120.400 0.000 0.000 2.219 4 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 4 D C -1.378 174.901 176.300 -0.034 0.000 0.970 4 D CA 1.160 55.151 54.000 -0.014 0.000 0.851 4 D CB -0.791 40.009 40.800 0.000 0.000 0.943 4 D HN 0.412 nan 8.370 nan 0.000 0.488 5 P HA 0.044 nan 4.420 nan 0.000 0.274 5 P C -0.004 177.220 177.300 -0.126 0.000 1.231 5 P CA -0.589 62.482 63.100 -0.049 0.000 0.790 5 P CB 1.008 32.696 31.700 -0.020 0.000 0.951 6 L N 3.063 124.218 121.223 -0.113 0.000 2.490 6 L HA 0.058 4.398 4.340 -0.000 0.000 0.274 6 L C 0.147 176.806 176.870 -0.351 0.000 1.201 6 L CA 1.023 55.756 54.840 -0.178 0.000 0.869 6 L CB -0.382 41.621 42.059 -0.093 0.000 1.123 6 L HN 0.315 nan 8.230 nan 0.000 0.484 7 K N 4.138 124.226 120.400 -0.520 0.000 2.579 7 K HA 0.613 4.933 4.320 -0.000 0.000 0.250 7 K C -1.217 175.026 176.600 -0.596 0.000 0.952 7 K CA -0.496 55.194 56.287 -0.996 0.000 0.857 7 K CB 1.879 33.271 32.500 -1.847 0.000 1.123 7 K HN 0.296 nan 8.250 nan 0.000 0.433 8 V N 2.716 122.389 119.914 -0.402 0.000 2.994 8 V HA 0.567 4.687 4.120 -0.000 0.000 0.318 8 V C -0.442 175.646 176.094 -0.011 0.000 1.085 8 V CA -1.026 61.171 62.300 -0.172 0.000 0.998 8 V CB 1.870 33.601 31.823 -0.152 0.000 1.063 8 V HN 0.808 nan 8.190 nan 0.000 0.447 9 M N 2.923 122.506 119.600 -0.029 0.000 2.238 9 M HA 0.611 5.091 4.480 -0.000 0.000 0.278 9 M C -1.958 174.160 176.300 -0.302 0.000 1.040 9 M CA -0.137 55.144 55.300 -0.032 0.000 0.969 9 M CB 1.526 34.180 32.600 0.091 0.000 1.694 9 M HN 0.563 nan 8.290 nan 0.000 0.472 10 I N 2.538 122.966 120.570 -0.238 0.000 2.740 10 I HA 0.785 4.955 4.170 -0.000 0.000 0.303 10 I C -0.294 175.661 176.117 -0.271 0.000 1.044 10 I CA -0.631 60.491 61.300 -0.297 0.000 1.064 10 I CB 2.393 40.316 38.000 -0.130 0.000 1.249 10 I HN 0.789 nan 8.210 nan 0.000 0.433 11 S N 2.244 117.791 115.700 -0.256 0.000 2.611 11 S HA 0.962 5.432 4.470 -0.000 0.000 0.268 11 S C -0.745 173.855 174.600 -0.000 0.000 1.156 11 S CA -0.344 57.808 58.200 -0.080 0.000 0.817 11 S CB 2.089 65.288 63.200 -0.001 0.000 1.122 11 S HN 1.313 nan 8.310 nan 0.000 0.466 12 G N -0.256 108.582 108.800 0.064 0.000 2.313 12 G HA2 0.688 4.648 3.960 -0.000 0.000 0.296 12 G HA3 0.688 4.648 3.960 -0.000 0.000 0.296 12 G C -0.572 174.178 174.900 -0.251 0.000 1.356 12 G CA -0.229 44.880 45.100 0.015 0.000 0.833 12 G HN 1.593 nan 8.290 nan 0.000 0.552 13 A N 0.801 123.253 122.820 -0.614 0.000 2.425 13 A HA 0.725 5.045 4.320 -0.000 0.000 0.242 13 A C -1.694 175.626 177.584 -0.439 0.000 1.077 13 A CA -0.735 50.685 52.037 -1.029 0.000 0.781 13 A CB -0.275 18.203 19.000 -0.870 0.000 1.020 13 A HN 0.582 nan 8.150 nan 0.000 0.494 14 P HA 0.152 nan 4.420 nan 0.000 0.264 14 P C 0.340 177.550 177.300 -0.149 0.000 1.183 14 P CA 1.558 64.546 63.100 -0.187 0.000 0.763 14 P CB 0.714 32.325 31.700 -0.148 0.000 0.807 15 A N 2.324 125.076 122.820 -0.113 0.000 2.905 15 A HA -0.210 4.110 4.320 -0.000 0.000 0.260 15 A C 1.591 179.120 177.584 -0.091 0.000 1.398 15 A CA 1.332 53.310 52.037 -0.097 0.000 0.840 15 A CB -2.765 16.179 19.000 -0.094 0.000 1.059 15 A HN 0.656 nan 8.150 nan 0.000 0.647 16 S N -2.217 113.426 115.700 -0.096 0.000 2.446 16 S HA 0.422 4.891 4.470 -0.000 0.000 0.225 16 S C 1.937 176.503 174.600 -0.057 0.000 1.016 16 S CA 1.272 59.425 58.200 -0.078 0.000 0.943 16 S CB 0.316 63.461 63.200 -0.092 0.000 0.786 16 S HN 2.498 nan 8.310 nan 0.000 0.508 17 G N 0.908 109.674 108.800 -0.057 0.000 2.174 17 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.140 17 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.140 17 G C 0.582 175.457 174.900 -0.042 0.000 1.031 17 G CA 0.059 45.131 45.100 -0.045 0.000 0.728 17 G HN 0.382 nan 8.290 nan 0.000 0.496 18 K N 0.279 120.654 120.400 -0.042 0.000 1.991 18 K HA -0.012 4.308 4.320 -0.000 0.000 0.212 18 K C 2.722 179.308 176.600 -0.025 0.000 1.049 18 K CA 1.567 57.838 56.287 -0.028 0.000 0.932 18 K CB -0.332 32.159 32.500 -0.016 0.000 0.717 18 K HN 0.323 nan 8.250 nan 0.000 0.441 19 G N 0.744 109.532 108.800 -0.021 0.000 2.418 19 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 19 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 19 G C 1.507 176.357 174.900 -0.083 0.000 1.158 19 G CA 1.426 46.510 45.100 -0.027 0.000 0.771 19 G HN 0.235 nan 8.290 nan 0.000 0.545 20 T N 0.912 115.420 114.554 -0.076 0.000 2.652 20 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 20 T C 2.470 177.104 174.700 -0.110 0.000 1.039 20 T CA 1.455 63.498 62.100 -0.095 0.000 1.153 20 T CB -0.205 68.620 68.868 -0.071 0.000 0.863 20 T HN 0.173 nan 8.240 nan 0.000 0.428 21 Q N 0.227 119.981 119.800 -0.077 0.000 2.084 21 Q HA -0.072 4.267 4.340 -0.000 0.000 0.202 21 Q C 2.783 178.725 176.000 -0.096 0.000 0.978 21 Q CA 1.033 56.804 55.803 -0.053 0.000 0.844 21 Q CB -0.979 27.760 28.738 0.002 0.000 0.898 21 Q HN 0.543 nan 8.270 nan 0.000 0.426 22 C N 1.236 120.447 119.300 -0.148 0.000 2.403 22 C HA -0.151 4.309 4.460 -0.000 0.000 0.279 22 C C 2.453 177.256 174.990 -0.313 0.000 1.269 22 C CA 0.797 59.651 59.018 -0.274 0.000 1.774 22 C CB -0.868 26.570 27.740 -0.503 0.000 1.993 22 C HN 0.539 nan 8.230 nan 0.000 0.496 23 E N 0.516 120.559 120.200 -0.262 0.000 2.051 23 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 23 E C 2.105 178.591 176.600 -0.190 0.000 0.991 23 E CA 1.055 57.326 56.400 -0.216 0.000 0.799 23 E CB -0.232 29.356 29.700 -0.186 0.000 0.748 23 E HN 0.636 nan 8.360 nan 0.000 0.449 24 L N 0.780 121.856 121.223 -0.245 0.000 2.017 24 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 24 L C 2.576 179.356 176.870 -0.150 0.000 1.073 24 L CA 1.069 55.676 54.840 -0.389 0.000 0.745 24 L CB -0.601 40.950 42.059 -0.847 0.000 0.894 24 L HN 0.153 nan 8.230 nan 0.000 0.432 25 I N 0.055 120.638 120.570 0.021 0.000 2.127 25 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 25 I C 2.795 179.004 176.117 0.153 0.000 1.075 25 I CA 1.520 62.924 61.300 0.173 0.000 1.334 25 I CB -0.457 37.553 38.000 0.018 0.000 1.040 25 I HN 0.283 nan 8.210 nan 0.000 0.405 26 K N 0.848 121.261 120.400 0.022 0.000 2.020 26 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 26 K C 2.097 178.730 176.600 0.056 0.000 1.050 26 K CA 2.385 58.692 56.287 0.033 0.000 0.929 26 K CB -0.235 32.239 32.500 -0.043 0.000 0.714 26 K HN 0.249 nan 8.250 nan 0.000 0.443 27 T N 1.020 115.580 114.554 0.009 0.000 2.759 27 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 27 T C 1.788 176.505 174.700 0.027 0.000 1.042 27 T CA 1.705 63.804 62.100 -0.001 0.000 1.140 27 T CB -0.061 68.776 68.868 -0.051 0.000 0.864 27 T HN 0.361 nan 8.240 nan 0.000 0.455 28 K N -0.227 120.226 120.400 0.087 0.000 2.056 28 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 28 K C 1.825 178.431 176.600 0.011 0.000 1.035 28 K CA 0.683 57.006 56.287 0.060 0.000 0.955 28 K CB -0.162 32.426 32.500 0.146 0.000 0.769 28 K HN 0.234 nan 8.250 nan 0.000 0.447 29 Y N 1.767 122.093 120.300 0.043 0.000 2.574 29 Y HA -0.044 4.506 4.550 -0.000 0.000 0.294 29 Y C 0.374 176.282 175.900 0.014 0.000 1.142 29 Y CA 0.614 58.729 58.100 0.025 0.000 1.314 29 Y CB 0.093 38.566 38.460 0.022 0.000 0.991 29 Y HN 0.229 nan 8.280 nan 0.000 0.555 30 Q N -1.329 118.554 119.800 0.139 0.000 2.489 30 Q HA -0.216 4.124 4.340 -0.000 0.000 0.259 30 Q C -0.364 175.692 176.000 0.093 0.000 0.934 30 Q CA 0.595 56.450 55.803 0.086 0.000 1.131 30 Q CB -2.428 26.340 28.738 0.050 0.000 1.472 30 Q HN 0.486 nan 8.270 nan 0.000 0.560 31 L N 0.073 121.365 121.223 0.114 0.000 2.466 31 L HA 0.461 4.801 4.340 -0.000 0.000 0.257 31 L C 0.958 177.897 176.870 0.115 0.000 1.189 31 L CA 0.046 54.946 54.840 0.100 0.000 0.813 31 L CB 0.457 42.564 42.059 0.080 0.000 1.118 31 L HN 0.197 nan 8.230 nan 0.000 0.471 32 A N 1.000 123.897 122.820 0.128 0.000 2.343 32 A HA 0.118 4.437 4.320 -0.000 0.000 0.305 32 A C -0.142 177.547 177.584 0.175 0.000 1.308 32 A CA -0.245 51.873 52.037 0.136 0.000 0.949 32 A CB -0.536 18.540 19.000 0.127 0.000 1.148 32 A HN 0.745 nan 8.150 nan 0.000 0.545 33 H N 4.675 123.782 119.070 0.062 0.000 2.934 33 H HA 0.363 4.919 4.556 -0.000 0.000 0.273 33 H C -0.546 174.808 175.328 0.043 0.000 1.121 33 H CA -0.095 55.985 56.048 0.053 0.000 1.451 33 H CB 0.163 29.944 29.762 0.031 0.000 1.469 33 H HN 0.560 nan 8.280 nan 0.000 0.476 34 I N 3.068 123.472 120.570 -0.277 0.000 2.677 34 I HA 0.140 4.310 4.170 -0.000 0.000 0.305 34 I C 0.332 176.162 176.117 -0.478 0.000 0.988 34 I CA -0.487 60.632 61.300 -0.301 0.000 1.260 34 I CB 1.737 39.651 38.000 -0.142 0.000 1.410 34 I HN 0.435 nan 8.210 nan 0.000 0.523 35 S N 1.957 117.466 115.700 -0.318 0.000 2.545 35 S HA 0.442 4.911 4.470 -0.000 0.000 0.259 35 S C 0.377 174.918 174.600 -0.099 0.000 1.092 35 S CA -0.181 57.896 58.200 -0.205 0.000 1.054 35 S CB 1.216 64.273 63.200 -0.240 0.000 1.146 35 S HN 0.753 nan 8.310 nan 0.000 0.447 36 A N 3.850 126.643 122.820 -0.045 0.000 1.948 36 A HA 0.047 4.367 4.320 -0.000 0.000 0.220 36 A C 2.060 179.644 177.584 0.001 0.000 1.177 36 A CA 2.369 54.394 52.037 -0.020 0.000 0.636 36 A CB -1.256 17.785 19.000 0.069 0.000 0.815 36 A HN 1.076 nan 8.150 nan 0.000 0.449 37 G N -0.121 108.687 108.800 0.014 0.000 2.453 37 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 37 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 37 G C 1.154 176.062 174.900 0.013 0.000 1.201 37 G CA 1.155 46.266 45.100 0.018 0.000 0.784 37 G HN 0.470 nan 8.290 nan 0.000 0.545 38 D N 0.717 121.118 120.400 0.002 0.000 2.123 38 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 38 D C 2.678 178.977 176.300 -0.002 0.000 0.992 38 D CA 0.615 54.618 54.000 0.004 0.000 0.833 38 D CB -0.391 40.408 40.800 -0.002 0.000 0.954 38 D HN 0.307 nan 8.370 nan 0.000 0.455 39 L N 0.236 121.443 121.223 -0.026 0.000 2.042 39 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 39 L C 2.660 179.526 176.870 -0.008 0.000 1.076 39 L CA 0.714 55.535 54.840 -0.030 0.000 0.749 39 L CB -0.533 41.489 42.059 -0.062 0.000 0.893 39 L HN 0.052 nan 8.230 nan 0.000 0.432 40 L N -0.374 120.852 121.223 0.006 0.000 1.994 40 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 40 L C 2.925 179.828 176.870 0.055 0.000 1.071 40 L CA 1.443 56.301 54.840 0.030 0.000 0.745 40 L CB -0.474 41.613 42.059 0.046 0.000 0.892 40 L HN 0.198 nan 8.230 nan 0.000 0.431 41 R N -0.226 120.315 120.500 0.069 0.000 2.120 41 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 41 R C 2.360 178.700 176.300 0.066 0.000 1.123 41 R CA 1.209 57.368 56.100 0.098 0.000 0.975 41 R CB -0.536 29.824 30.300 0.100 0.000 0.866 41 R HN 0.380 nan 8.270 nan 0.000 0.446 42 A N 1.160 124.003 122.820 0.039 0.000 1.902 42 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 42 A C 2.008 179.604 177.584 0.019 0.000 1.181 42 A CA 1.491 53.543 52.037 0.025 0.000 0.623 42 A CB -0.289 18.716 19.000 0.009 0.000 0.818 42 A HN 0.183 nan 8.150 nan 0.000 0.443 43 E N 0.087 120.297 120.200 0.017 0.000 2.106 43 E HA -0.099 4.250 4.350 -0.000 0.000 0.192 43 E C 1.727 178.336 176.600 0.015 0.000 0.984 43 E CA 1.133 57.540 56.400 0.011 0.000 0.806 43 E CB -0.314 29.390 29.700 0.007 0.000 0.750 43 E HN 0.686 nan 8.360 nan 0.000 0.458 44 I N -0.074 120.513 120.570 0.027 0.000 2.252 44 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 44 I C 2.322 178.445 176.117 0.010 0.000 1.102 44 I CA 0.935 62.246 61.300 0.018 0.000 1.385 44 I CB -0.411 37.611 38.000 0.037 0.000 1.064 44 I HN 0.124 nan 8.210 nan 0.000 0.414 45 A N 0.977 123.812 122.820 0.025 0.000 1.908 45 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 45 A C 2.498 180.088 177.584 0.010 0.000 1.181 45 A CA 1.981 54.031 52.037 0.021 0.000 0.627 45 A CB -0.805 18.213 19.000 0.031 0.000 0.818 45 A HN 0.439 nan 8.150 nan 0.000 0.445 46 A N -1.667 121.159 122.820 0.009 0.000 2.066 46 A HA 0.360 4.680 4.320 -0.000 0.000 0.218 46 A C 1.878 179.462 177.584 -0.000 0.000 1.157 46 A CA 1.384 53.423 52.037 0.004 0.000 0.670 46 A CB -1.081 17.921 19.000 0.003 0.000 0.804 46 A HN 2.038 nan 8.150 nan 0.000 0.453 47 G N 0.231 109.030 108.800 -0.002 0.000 2.256 47 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.272 47 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.272 47 G C 0.306 175.203 174.900 -0.005 0.000 1.076 47 G CA 0.655 45.751 45.100 -0.007 0.000 0.882 47 G HN 1.494 nan 8.290 nan 0.000 0.497 48 S N -1.349 114.350 115.700 -0.002 0.000 2.686 48 S HA 0.655 5.125 4.470 -0.000 0.000 0.270 48 S C 1.239 175.840 174.600 0.002 0.000 1.194 48 S CA -0.046 58.153 58.200 -0.001 0.000 0.990 48 S CB 1.565 64.764 63.200 -0.001 0.000 1.029 48 S HN 0.102 nan 8.310 nan 0.000 0.560 49 E N 1.039 121.241 120.200 0.003 0.000 2.110 49 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 49 E C 1.684 178.293 176.600 0.014 0.000 0.988 49 E CA 1.246 57.651 56.400 0.008 0.000 0.804 49 E CB -0.807 28.897 29.700 0.007 0.000 0.745 49 E HN 0.733 nan 8.360 nan 0.000 0.458 50 N N 0.033 118.739 118.700 0.010 0.000 2.188 50 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 50 N C 1.843 177.366 175.510 0.022 0.000 1.018 50 N CA 1.206 54.263 53.050 0.012 0.000 0.858 50 N CB -0.209 38.278 38.487 0.000 0.000 0.989 50 N HN 0.198 nan 8.380 nan 0.000 0.426 51 G N 1.751 110.561 108.800 0.017 0.000 2.433 51 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 51 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 51 G C 1.222 176.136 174.900 0.023 0.000 1.186 51 G CA 0.950 46.062 45.100 0.020 0.000 0.779 51 G HN 0.422 nan 8.290 nan 0.000 0.543 52 K N 0.413 120.821 120.400 0.012 0.000 2.442 52 K HA 0.044 4.364 4.320 -0.000 0.000 0.198 52 K C 2.205 178.829 176.600 0.039 0.000 1.042 52 K CA 1.088 57.380 56.287 0.008 0.000 0.958 52 K CB 0.014 32.512 32.500 -0.004 0.000 0.766 52 K HN 0.334 nan 8.250 nan 0.000 0.474 53 R N 1.396 121.935 120.500 0.065 0.000 2.055 53 R HA 0.118 4.458 4.340 -0.000 0.000 0.221 53 R C 2.316 178.739 176.300 0.205 0.000 1.154 53 R CA 1.359 57.531 56.100 0.120 0.000 0.975 53 R CB -0.743 29.615 30.300 0.097 0.000 0.869 53 R HN 0.149 nan 8.270 nan 0.000 0.437 54 A N 1.647 124.555 122.820 0.145 0.000 1.892 54 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 54 A C 2.162 179.883 177.584 0.228 0.000 1.188 54 A CA 1.979 54.114 52.037 0.164 0.000 0.631 54 A CB -0.804 18.243 19.000 0.078 0.000 0.822 54 A HN 0.487 nan 8.150 nan 0.000 0.447 55 K N -0.201 120.286 120.400 0.145 0.000 2.089 55 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 55 K C 1.913 178.595 176.600 0.136 0.000 1.048 55 K CA 2.026 58.383 56.287 0.116 0.000 0.926 55 K CB -0.258 32.225 32.500 -0.028 0.000 0.714 55 K HN 0.701 nan 8.250 nan 0.000 0.448 56 E N -0.429 119.838 120.200 0.112 0.000 2.049 56 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 56 E C 1.979 178.582 176.600 0.005 0.000 1.007 56 E CA 1.975 58.382 56.400 0.012 0.000 0.809 56 E CB -0.310 29.338 29.700 -0.087 0.000 0.749 56 E HN 0.311 nan 8.360 nan 0.000 0.450 57 F N 0.422 120.401 119.950 0.049 0.000 2.134 57 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 57 F C 2.418 178.261 175.800 0.072 0.000 1.097 57 F CA 1.119 59.150 58.000 0.053 0.000 1.264 57 F CB -0.344 38.684 39.000 0.047 0.000 1.001 57 F HN -0.015 nan 8.300 nan 0.000 0.479 58 M N -0.509 119.267 119.600 0.292 0.000 2.374 58 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 58 M C 1.780 178.218 176.300 0.231 0.000 1.067 58 M CA 1.405 56.848 55.300 0.238 0.000 1.103 58 M CB -0.432 32.338 32.600 0.283 0.000 1.402 58 M HN 0.175 nan 8.290 nan 0.000 0.444 59 E N 0.587 120.921 120.200 0.224 0.000 2.158 59 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 59 E C 1.405 178.067 176.600 0.104 0.000 0.982 59 E CA 0.761 57.280 56.400 0.198 0.000 0.823 59 E CB 0.064 29.842 29.700 0.129 0.000 0.766 59 E HN 0.522 nan 8.360 nan 0.000 0.468 60 K N -0.283 120.157 120.400 0.066 0.000 2.404 60 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 60 K C 0.806 177.434 176.600 0.047 0.000 1.023 60 K CA 0.515 56.822 56.287 0.033 0.000 1.094 60 K CB 0.996 33.490 32.500 -0.011 0.000 0.841 60 K HN 0.181 nan 8.250 nan 0.000 0.523 61 G N 2.225 111.067 108.800 0.070 0.000 2.147 61 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 61 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 61 G C -0.094 174.855 174.900 0.081 0.000 1.005 61 G CA -0.022 45.113 45.100 0.059 0.000 0.713 61 G HN 0.219 nan 8.290 nan 0.000 0.515 62 Q N -0.735 119.144 119.800 0.132 0.000 2.249 62 Q HA 0.626 4.966 4.340 -0.000 0.000 0.226 62 Q C 0.780 176.896 176.000 0.193 0.000 0.983 62 Q CA -0.487 55.428 55.803 0.187 0.000 0.930 62 Q CB 1.263 30.185 28.738 0.307 0.000 1.193 62 Q HN 0.402 nan 8.270 nan 0.000 0.508 63 L N 0.999 122.319 121.223 0.161 0.000 2.292 63 L HA 0.274 4.614 4.340 -0.000 0.000 0.284 63 L C -0.138 176.721 176.870 -0.019 0.000 1.065 63 L CA -0.825 54.062 54.840 0.078 0.000 0.806 63 L CB 1.273 43.361 42.059 0.048 0.000 1.175 63 L HN 0.254 nan 8.230 nan 0.000 0.431 64 V N 5.051 124.918 119.914 -0.077 0.000 2.572 64 V HA 0.092 4.212 4.120 -0.000 0.000 0.291 64 V C -1.640 174.265 176.094 -0.315 0.000 1.039 64 V CA -1.241 60.883 62.300 -0.295 0.000 1.055 64 V CB 0.541 32.286 31.823 -0.129 0.000 0.969 64 V HN 0.664 nan 8.190 nan 0.000 0.482 65 P HA 0.039 nan 4.420 nan 0.000 0.264 65 P C 0.175 177.385 177.300 -0.150 0.000 1.183 65 P CA -0.019 62.900 63.100 -0.302 0.000 0.763 65 P CB 0.728 32.213 31.700 -0.358 0.000 0.807 66 D N 2.078 122.433 120.400 -0.075 0.000 2.200 66 D HA -0.262 4.378 4.640 -0.000 0.000 0.192 66 D C 1.852 178.137 176.300 -0.026 0.000 1.008 66 D CA 1.925 55.912 54.000 -0.023 0.000 0.872 66 D CB -0.178 40.622 40.800 0.000 0.000 0.923 66 D HN 0.605 nan 8.370 nan 0.000 0.447 67 E N 0.597 120.773 120.200 -0.039 0.000 2.209 67 E HA -0.184 4.165 4.350 -0.000 0.000 0.196 67 E C 2.191 178.766 176.600 -0.041 0.000 0.993 67 E CA 0.851 57.231 56.400 -0.034 0.000 0.819 67 E CB -0.409 29.274 29.700 -0.029 0.000 0.745 67 E HN 0.416 nan 8.360 nan 0.000 0.477 68 I N 0.874 121.410 120.570 -0.056 0.000 2.296 68 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 68 I C 2.588 178.673 176.117 -0.053 0.000 1.087 68 I CA 0.528 61.796 61.300 -0.054 0.000 1.393 68 I CB -0.255 37.706 38.000 -0.065 0.000 1.093 68 I HN -0.074 nan 8.210 nan 0.000 0.421 69 V N 0.793 120.680 119.914 -0.045 0.000 2.229 69 V HA -0.214 3.905 4.120 -0.000 0.000 0.243 69 V C 2.526 178.577 176.094 -0.073 0.000 1.042 69 V CA 1.548 63.826 62.300 -0.037 0.000 1.000 69 V CB -0.522 31.324 31.823 0.038 0.000 0.637 69 V HN 0.191 nan 8.190 nan 0.000 0.446 70 V N 2.467 122.377 119.914 -0.008 0.000 2.233 70 V HA -0.370 3.750 4.120 -0.000 0.000 0.252 70 V C 2.191 178.225 176.094 -0.100 0.000 1.063 70 V CA 2.746 65.037 62.300 -0.015 0.000 1.032 70 V CB -1.144 30.702 31.823 0.038 0.000 0.645 70 V HN 0.849 nan 8.190 nan 0.000 0.446 71 N N -0.407 118.246 118.700 -0.078 0.000 2.446 71 N HA -0.113 4.626 4.740 -0.000 0.000 0.179 71 N C 1.884 177.329 175.510 -0.108 0.000 1.054 71 N CA 1.238 54.236 53.050 -0.087 0.000 0.905 71 N CB -0.212 38.240 38.487 -0.058 0.000 0.973 71 N HN 0.542 nan 8.380 nan 0.000 0.448 72 M N 1.230 120.760 119.600 -0.116 0.000 2.175 72 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 72 M C 1.506 177.706 176.300 -0.166 0.000 1.063 72 M CA 1.265 56.494 55.300 -0.118 0.000 1.119 72 M CB 0.160 32.698 32.600 -0.103 0.000 1.377 72 M HN -0.076 nan 8.290 nan 0.000 0.415 73 V N 0.327 120.091 119.914 -0.250 0.000 2.407 73 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 73 V C 2.254 178.178 176.094 -0.283 0.000 1.041 73 V CA 1.603 63.694 62.300 -0.348 0.000 1.040 73 V CB -0.827 30.594 31.823 -0.670 0.000 0.671 73 V HN 0.469 nan 8.190 nan 0.000 0.455 74 K N 0.019 120.278 120.400 -0.236 0.000 2.015 74 K HA -0.269 4.050 4.320 -0.000 0.000 0.220 74 K C 2.253 178.764 176.600 -0.149 0.000 1.055 74 K CA 2.053 58.233 56.287 -0.178 0.000 0.951 74 K CB -0.209 32.217 32.500 -0.123 0.000 0.725 74 K HN 0.331 nan 8.250 nan 0.000 0.449 75 E N 0.116 120.244 120.200 -0.120 0.000 2.265 75 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 75 E C 1.965 178.509 176.600 -0.094 0.000 0.996 75 E CA 0.784 57.128 56.400 -0.092 0.000 0.832 75 E CB 0.023 29.680 29.700 -0.072 0.000 0.756 75 E HN 0.125 nan 8.360 nan 0.000 0.491 76 R N 0.231 120.659 120.500 -0.120 0.000 2.115 76 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 76 R C 2.010 178.245 176.300 -0.108 0.000 1.100 76 R CA 0.563 56.598 56.100 -0.108 0.000 0.980 76 R CB -0.330 29.891 30.300 -0.131 0.000 0.875 76 R HN 0.058 nan 8.270 nan 0.000 0.445 77 L N 0.112 121.241 121.223 -0.157 0.000 2.313 77 L HA 0.085 4.424 4.340 -0.000 0.000 0.214 77 L C 1.999 178.808 176.870 -0.102 0.000 1.119 77 L CA 1.263 55.998 54.840 -0.175 0.000 0.809 77 L CB -0.224 41.646 42.059 -0.316 0.000 0.933 77 L HN 0.066 nan 8.230 nan 0.000 0.449 78 R N -0.657 119.792 120.500 -0.084 0.000 2.148 78 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 78 R C 0.585 176.870 176.300 -0.024 0.000 1.088 78 R CA 0.194 56.264 56.100 -0.050 0.000 0.985 78 R CB -0.193 30.077 30.300 -0.050 0.000 0.880 78 R HN 0.472 nan 8.270 nan 0.000 0.451 79 Q N 1.234 121.020 119.800 -0.024 0.000 2.386 79 Q HA -0.015 4.325 4.340 -0.000 0.000 0.282 79 Q C -1.527 174.481 176.000 0.014 0.000 1.050 79 Q CA -1.121 54.678 55.803 -0.006 0.000 0.918 79 Q CB 0.475 29.209 28.738 -0.007 0.000 1.266 79 Q HN 0.033 nan 8.270 nan 0.000 0.423 80 P HA -0.295 nan 4.420 nan 0.000 0.214 80 P C 0.640 177.967 177.300 0.045 0.000 1.163 80 P CA 1.894 65.012 63.100 0.030 0.000 0.889 80 P CB -0.077 31.637 31.700 0.023 0.000 0.790 81 D N 0.823 121.249 120.400 0.043 0.000 2.172 81 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 81 D C 1.903 178.252 176.300 0.082 0.000 0.999 81 D CA 1.835 55.868 54.000 0.054 0.000 0.856 81 D CB -0.902 39.926 40.800 0.048 0.000 0.934 81 D HN 0.203 nan 8.370 nan 0.000 0.453 82 A N 0.707 123.585 122.820 0.096 0.000 1.930 82 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 82 A C 2.296 180.003 177.584 0.205 0.000 1.175 82 A CA 1.319 53.456 52.037 0.166 0.000 0.627 82 A CB -0.489 18.599 19.000 0.147 0.000 0.815 82 A HN 0.300 nan 8.150 nan 0.000 0.443 83 Q N -0.965 118.921 119.800 0.142 0.000 2.269 83 Q HA -0.042 4.298 4.340 -0.000 0.000 0.201 83 Q C 1.514 177.574 176.000 0.100 0.000 0.946 83 Q CA 0.921 56.808 55.803 0.140 0.000 0.877 83 Q CB 0.092 28.888 28.738 0.096 0.000 0.963 83 Q HN 0.575 nan 8.270 nan 0.000 0.472 84 E N 0.220 120.466 120.200 0.077 0.000 2.127 84 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 84 E C 1.398 178.028 176.600 0.050 0.000 0.964 84 E CA 0.529 56.962 56.400 0.055 0.000 0.832 84 E CB 0.068 29.794 29.700 0.043 0.000 0.790 84 E HN 0.226 nan 8.360 nan 0.000 0.465 85 N N 0.114 118.849 118.700 0.058 0.000 2.436 85 N HA 0.037 4.777 4.740 -0.000 0.000 0.178 85 N C 0.432 175.967 175.510 0.042 0.000 1.026 85 N CA 1.285 54.365 53.050 0.050 0.000 0.880 85 N CB 1.306 39.826 38.487 0.056 0.000 1.061 85 N HN 0.153 nan 8.380 nan 0.000 0.434 86 G N -0.142 108.698 108.800 0.066 0.000 2.317 86 G HA2 0.166 4.126 3.960 -0.000 0.000 0.445 86 G HA3 0.166 4.126 3.960 -0.000 0.000 0.445 86 G C -1.888 173.081 174.900 0.114 0.000 1.486 86 G CA -0.388 44.722 45.100 0.018 0.000 0.991 86 G HN 0.269 nan 8.290 nan 0.000 0.660 87 W N 0.431 121.747 121.300 0.026 0.000 2.706 87 W HA 0.842 5.502 4.660 -0.000 0.000 0.346 87 W C -1.216 175.318 176.519 0.026 0.000 1.071 87 W CA -2.166 55.192 57.345 0.022 0.000 1.206 87 W CB 1.687 31.153 29.460 0.011 0.000 1.413 87 W HN 0.852 nan 8.180 nan 0.000 0.542 88 L N 4.832 126.257 121.223 0.336 0.000 2.442 88 L HA 0.461 4.801 4.340 -0.000 0.000 0.261 88 L C -1.129 175.915 176.870 0.289 0.000 1.000 88 L CA -0.887 54.097 54.840 0.240 0.000 0.882 88 L CB 0.646 42.813 42.059 0.180 0.000 1.207 88 L HN 0.667 nan 8.230 nan 0.000 0.443 89 L N 3.084 124.510 121.223 0.338 0.000 2.452 89 L HA 0.367 4.707 4.340 -0.000 0.000 0.267 89 L C -0.455 176.497 176.870 0.136 0.000 1.188 89 L CA 0.087 55.052 54.840 0.207 0.000 0.821 89 L CB 0.983 43.191 42.059 0.247 0.000 1.102 89 L HN 0.634 nan 8.230 nan 0.000 0.470 90 D N 1.227 121.685 120.400 0.097 0.000 2.613 90 D HA 0.373 5.012 4.640 -0.000 0.000 0.230 90 D C 0.127 176.479 176.300 0.087 0.000 1.365 90 D CA 0.318 54.374 54.000 0.093 0.000 0.976 90 D CB 1.399 42.302 40.800 0.171 0.000 1.415 90 D HN 0.684 nan 8.370 nan 0.000 0.589 91 G N 2.814 111.666 108.800 0.086 0.000 2.212 91 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.255 91 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.255 91 G C -0.592 174.423 174.900 0.191 0.000 1.062 91 G CA 0.389 45.553 45.100 0.106 0.000 0.815 91 G HN 0.672 nan 8.290 nan 0.000 0.497 92 Y N -0.256 120.066 120.300 0.036 0.000 2.409 92 Y HA 0.494 5.043 4.550 -0.000 0.000 0.321 92 Y C -2.636 173.314 175.900 0.085 0.000 1.209 92 Y CA -1.157 56.967 58.100 0.040 0.000 1.086 92 Y CB 2.013 40.473 38.460 -0.000 0.000 1.320 92 Y HN 0.113 nan 8.280 nan 0.000 0.440 93 P HA 0.439 nan 4.420 nan 0.000 0.279 93 P C -0.722 176.413 177.300 -0.275 0.000 1.282 93 P CA -0.243 62.338 63.100 -0.865 0.000 0.788 93 P CB 1.544 32.817 31.700 -0.712 0.000 1.139 94 R N -1.035 119.330 120.500 -0.224 0.000 2.538 94 R HA 0.256 4.596 4.340 -0.000 0.000 0.372 94 R C -0.013 176.263 176.300 -0.040 0.000 0.950 94 R CA -0.028 56.042 56.100 -0.050 0.000 1.168 94 R CB 0.505 30.814 30.300 0.015 0.000 1.542 94 R HN 0.659 nan 8.270 nan 0.000 0.536 95 S N -2.095 113.557 115.700 -0.081 0.000 2.565 95 S HA 0.138 4.608 4.470 -0.000 0.000 0.269 95 S C 0.074 174.660 174.600 -0.024 0.000 1.153 95 S CA -0.907 57.282 58.200 -0.019 0.000 0.835 95 S CB 0.972 64.176 63.200 0.007 0.000 1.122 95 S HN 0.127 nan 8.310 nan 0.000 0.462 96 Y N 2.693 122.956 120.300 -0.061 0.000 2.053 96 Y HA -0.241 4.309 4.550 -0.000 0.000 0.277 96 Y C 2.752 178.622 175.900 -0.049 0.000 1.159 96 Y CA 3.324 61.392 58.100 -0.054 0.000 1.125 96 Y CB -0.827 37.611 38.460 -0.037 0.000 0.969 96 Y HN 0.904 nan 8.280 nan 0.000 0.492 97 S N -0.130 115.630 115.700 0.100 0.000 2.365 97 S HA -0.355 4.115 4.470 -0.000 0.000 0.225 97 S C 1.869 176.420 174.600 -0.082 0.000 1.039 97 S CA 1.775 59.990 58.200 0.025 0.000 1.033 97 S CB -0.932 62.317 63.200 0.080 0.000 0.887 97 S HN 0.707 nan 8.310 nan 0.000 0.447 98 Q N 1.371 121.113 119.800 -0.097 0.000 2.061 98 Q HA -0.045 4.294 4.340 -0.000 0.000 0.204 98 Q C 2.717 178.582 176.000 -0.225 0.000 0.984 98 Q CA 1.520 57.237 55.803 -0.145 0.000 0.846 98 Q CB -0.614 27.934 28.738 -0.316 0.000 0.902 98 Q HN 0.766 nan 8.270 nan 0.000 0.421 99 A N 0.789 123.435 122.820 -0.290 0.000 1.877 99 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 99 A C 2.060 179.513 177.584 -0.218 0.000 1.186 99 A CA 1.399 53.280 52.037 -0.261 0.000 0.620 99 A CB -0.449 18.384 19.000 -0.279 0.000 0.822 99 A HN 0.255 nan 8.150 nan 0.000 0.443 100 M N -0.344 119.062 119.600 -0.323 0.000 2.149 100 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 100 M C 2.500 178.734 176.300 -0.110 0.000 1.064 100 M CA 1.481 56.623 55.300 -0.264 0.000 1.102 100 M CB -1.575 30.808 32.600 -0.362 0.000 1.369 100 M HN 0.512 nan 8.290 nan 0.000 0.408 101 A N 0.145 122.924 122.820 -0.069 0.000 1.917 101 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 101 A C 2.109 179.692 177.584 -0.002 0.000 1.182 101 A CA 1.604 53.635 52.037 -0.011 0.000 0.633 101 A CB -0.801 18.221 19.000 0.037 0.000 0.819 101 A HN 0.396 nan 8.150 nan 0.000 0.448 102 L N -0.084 121.145 121.223 0.010 0.000 2.109 102 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 102 L C 2.385 179.259 176.870 0.008 0.000 1.086 102 L CA 1.824 56.672 54.840 0.012 0.000 0.760 102 L CB -0.816 41.270 42.059 0.046 0.000 0.910 102 L HN 0.481 nan 8.230 nan 0.000 0.437 103 E N -1.008 119.192 120.200 -0.000 0.000 2.153 103 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 103 E C 1.725 178.333 176.600 0.013 0.000 0.988 103 E CA 1.552 57.963 56.400 0.018 0.000 0.811 103 E CB -0.242 29.461 29.700 0.004 0.000 0.746 103 E HN 0.486 nan 8.360 nan 0.000 0.466 104 T N 0.995 115.548 114.554 -0.002 0.000 3.051 104 T HA -0.039 4.311 4.350 -0.000 0.000 0.269 104 T C 1.174 175.876 174.700 0.002 0.000 1.127 104 T CA 0.637 62.737 62.100 0.000 0.000 1.107 104 T CB 0.082 68.948 68.868 -0.004 0.000 0.898 104 T HN -0.027 nan 8.240 nan 0.000 0.517 105 L N 0.528 121.752 121.223 0.002 0.000 2.857 105 L HA 0.357 4.697 4.340 -0.000 0.000 0.249 105 L C 0.420 177.298 176.870 0.014 0.000 1.172 105 L CA 0.099 54.938 54.840 -0.002 0.000 0.980 105 L CB -0.168 41.877 42.059 -0.023 0.000 1.299 105 L HN -0.044 nan 8.230 nan 0.000 0.535 106 E N -0.208 120.011 120.200 0.031 0.000 2.637 106 E HA -0.218 4.131 4.350 -0.000 0.000 0.265 106 E C -0.050 176.604 176.600 0.089 0.000 1.073 106 E CA 0.650 57.086 56.400 0.059 0.000 0.778 106 E CB -1.979 27.754 29.700 0.054 0.000 1.362 106 E HN 0.396 nan 8.360 nan 0.000 0.413 107 I N 0.944 121.559 120.570 0.075 0.000 2.307 107 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 107 I C 0.501 176.731 176.117 0.188 0.000 1.054 107 I CA -0.482 60.880 61.300 0.105 0.000 1.218 107 I CB 0.799 38.757 38.000 -0.069 0.000 1.398 107 I HN -0.122 nan 8.210 nan 0.000 0.475 108 R N 8.860 129.532 120.500 0.287 0.000 2.628 108 R HA 0.623 4.963 4.340 -0.000 0.000 0.288 108 R C -2.685 173.800 176.300 0.308 0.000 0.980 108 R CA -1.617 54.638 56.100 0.257 0.000 0.891 108 R CB 1.995 32.417 30.300 0.203 0.000 1.188 108 R HN 0.203 nan 8.270 nan 0.000 0.450 109 P HA 0.222 nan 4.420 nan 0.000 0.289 109 P C -0.709 176.600 177.300 0.015 0.000 1.299 109 P CA -0.194 62.988 63.100 0.136 0.000 0.766 109 P CB 1.029 32.841 31.700 0.186 0.000 1.226 110 D N -1.396 118.966 120.400 -0.064 0.000 2.262 110 D HA 0.049 4.689 4.640 -0.000 0.000 0.212 110 D C 0.484 176.765 176.300 -0.032 0.000 0.964 110 D CA 1.408 55.373 54.000 -0.059 0.000 0.875 110 D CB 0.102 40.840 40.800 -0.103 0.000 0.996 110 D HN 0.516 nan 8.370 nan 0.000 0.497 111 T N -2.001 112.539 114.554 -0.023 0.000 2.853 111 T HA 0.494 4.844 4.350 -0.000 0.000 0.311 111 T C -1.272 173.473 174.700 0.076 0.000 1.307 111 T CA -0.849 61.258 62.100 0.012 0.000 1.019 111 T CB 1.811 70.667 68.868 -0.021 0.000 1.264 111 T HN -0.093 nan 8.240 nan 0.000 0.497 112 F N 2.026 121.942 119.950 -0.057 0.000 2.382 112 F HA 0.641 5.168 4.527 -0.000 0.000 0.361 112 F C -0.812 174.973 175.800 -0.026 0.000 1.109 112 F CA -1.330 56.649 58.000 -0.035 0.000 1.031 112 F CB 0.533 39.504 39.000 -0.050 0.000 1.234 112 F HN 0.525 nan 8.300 nan 0.000 0.445 113 I N 7.204 127.628 120.570 -0.242 0.000 2.312 113 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 113 I C -0.887 175.116 176.117 -0.190 0.000 1.031 113 I CA -0.771 60.440 61.300 -0.148 0.000 1.293 113 I CB 1.251 39.170 38.000 -0.135 0.000 1.403 113 I HN 0.412 nan 8.210 nan 0.000 0.484 114 L N 8.358 129.575 121.223 -0.009 0.000 2.296 114 L HA 0.482 4.822 4.340 -0.000 0.000 0.286 114 L C -0.729 176.162 176.870 0.034 0.000 1.023 114 L CA -0.222 54.647 54.840 0.048 0.000 0.812 114 L CB 1.240 43.415 42.059 0.193 0.000 1.223 114 L HN 0.427 nan 8.230 nan 0.000 0.421 115 L N 4.552 125.786 121.223 0.018 0.000 2.283 115 L HA 0.306 4.646 4.340 -0.000 0.000 0.287 115 L C -0.398 176.491 176.870 0.032 0.000 1.073 115 L CA -0.390 54.455 54.840 0.009 0.000 0.822 115 L CB 0.653 42.701 42.059 -0.018 0.000 1.186 115 L HN 0.620 nan 8.230 nan 0.000 0.436 116 D N 3.884 124.306 120.400 0.037 0.000 2.347 116 D HA 0.411 5.051 4.640 -0.000 0.000 0.235 116 D C -0.865 175.452 176.300 0.028 0.000 1.149 116 D CA -0.162 53.868 54.000 0.050 0.000 0.850 116 D CB 1.082 41.913 40.800 0.051 0.000 1.061 116 D HN 0.106 nan 8.370 nan 0.000 0.487 117 V N 4.867 124.797 119.914 0.027 0.000 2.709 117 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 117 V C -2.129 173.982 176.094 0.028 0.000 1.062 117 V CA -1.802 60.505 62.300 0.012 0.000 0.901 117 V CB 1.767 33.580 31.823 -0.015 0.000 1.003 117 V HN 0.539 nan 8.190 nan 0.000 0.425 118 P HA 0.234 nan 4.420 nan 0.000 0.271 118 P C 0.152 177.475 177.300 0.039 0.000 1.226 118 P CA -0.159 62.964 63.100 0.038 0.000 0.765 118 P CB 0.589 32.305 31.700 0.027 0.000 0.835 119 D N 2.286 122.723 120.400 0.062 0.000 2.203 119 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 119 D C 1.276 177.603 176.300 0.045 0.000 0.997 119 D CA 1.442 55.480 54.000 0.064 0.000 0.863 119 D CB -0.123 40.743 40.800 0.110 0.000 0.928 119 D HN 0.497 nan 8.370 nan 0.000 0.458 120 E N -0.226 119.999 120.200 0.043 0.000 2.209 120 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 120 E C 1.876 178.497 176.600 0.035 0.000 0.993 120 E CA 0.435 56.857 56.400 0.037 0.000 0.819 120 E CB -0.075 29.645 29.700 0.034 0.000 0.745 120 E HN 0.209 nan 8.360 nan 0.000 0.477 121 L N -0.298 120.943 121.223 0.030 0.000 2.049 121 L HA -0.041 4.299 4.340 -0.000 0.000 0.203 121 L C 2.039 178.926 176.870 0.029 0.000 1.074 121 L CA 1.152 56.012 54.840 0.034 0.000 0.749 121 L CB -0.997 41.077 42.059 0.024 0.000 0.907 121 L HN 0.135 nan 8.230 nan 0.000 0.439 122 L N -0.978 120.249 121.223 0.007 0.000 2.095 122 L HA -0.391 3.949 4.340 -0.000 0.000 0.229 122 L C 2.476 179.338 176.870 -0.013 0.000 1.097 122 L CA 1.643 56.473 54.840 -0.016 0.000 0.813 122 L CB -1.466 40.573 42.059 -0.033 0.000 0.907 122 L HN 0.129 nan 8.230 nan 0.000 0.445 123 V N -0.158 119.757 119.914 0.001 0.000 2.250 123 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 123 V C 2.506 178.606 176.094 0.010 0.000 1.060 123 V CA 2.442 64.744 62.300 0.004 0.000 1.030 123 V CB -0.641 31.191 31.823 0.014 0.000 0.643 123 V HN 0.536 nan 8.190 nan 0.000 0.445 124 E N -0.486 119.734 120.200 0.033 0.000 2.268 124 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 124 E C 2.356 178.979 176.600 0.038 0.000 0.995 124 E CA 0.679 57.112 56.400 0.055 0.000 0.836 124 E CB 0.022 29.777 29.700 0.093 0.000 0.763 124 E HN 0.548 nan 8.360 nan 0.000 0.491 125 R N -0.240 120.247 120.500 -0.021 0.000 2.066 125 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 125 R C 2.484 178.661 176.300 -0.205 0.000 1.131 125 R CA 1.266 57.257 56.100 -0.182 0.000 0.955 125 R CB -0.410 29.823 30.300 -0.112 0.000 0.851 125 R HN 0.119 nan 8.270 nan 0.000 0.432 126 V N 1.516 121.374 119.914 -0.092 0.000 2.453 126 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 126 V C 2.096 178.176 176.094 -0.024 0.000 1.048 126 V CA 1.663 63.923 62.300 -0.066 0.000 1.049 126 V CB 0.111 31.899 31.823 -0.059 0.000 0.672 126 V HN 0.301 nan 8.190 nan 0.000 0.457 127 V N -0.856 119.059 119.914 0.000 0.000 3.141 127 V HA 0.197 4.317 4.120 -0.000 0.000 0.265 127 V C 1.883 178.005 176.094 0.047 0.000 1.126 127 V CA 1.766 64.076 62.300 0.018 0.000 1.141 127 V CB -0.873 30.960 31.823 0.017 0.000 0.743 127 V HN 0.491 nan 8.190 nan 0.000 0.492 128 G N -0.050 108.820 108.800 0.116 0.000 3.377 128 G HA2 0.207 4.166 3.960 -0.000 0.000 0.257 128 G HA3 0.207 4.166 3.960 -0.000 0.000 0.257 128 G C 0.619 175.702 174.900 0.305 0.000 1.038 128 G CA -0.455 44.757 45.100 0.188 0.000 0.809 128 G HN 0.482 nan 8.290 nan 0.000 0.526 129 R N 1.168 121.763 120.500 0.158 0.000 2.389 129 R HA 0.410 4.750 4.340 -0.000 0.000 0.295 129 R C -0.234 176.119 176.300 0.088 0.000 1.075 129 R CA -0.168 55.997 56.100 0.108 0.000 1.005 129 R CB 0.415 30.718 30.300 0.005 0.000 0.987 129 R HN -0.038 nan 8.270 nan 0.000 0.452 130 R N 3.111 123.683 120.500 0.120 0.000 2.919 130 R HA 0.540 4.880 4.340 -0.000 0.000 0.260 130 R C -1.281 175.103 176.300 0.139 0.000 1.067 130 R CA -1.200 54.963 56.100 0.104 0.000 1.003 130 R CB 1.243 31.595 30.300 0.087 0.000 1.192 130 R HN 0.476 nan 8.270 nan 0.000 0.488 131 L N 0.801 122.097 121.223 0.122 0.000 2.505 131 L HA 0.354 4.694 4.340 -0.000 0.000 0.266 131 L C -1.377 175.572 176.870 0.132 0.000 0.954 131 L CA -0.521 54.397 54.840 0.130 0.000 0.852 131 L CB 1.935 44.037 42.059 0.071 0.000 1.282 131 L HN 0.474 nan 8.230 nan 0.000 0.403 132 D N 6.776 127.286 120.400 0.184 0.000 2.339 132 D HA 0.363 5.003 4.640 -0.000 0.000 0.241 132 D C -1.784 174.571 176.300 0.091 0.000 1.183 132 D CA -2.101 51.986 54.000 0.145 0.000 0.859 132 D CB 1.738 42.677 40.800 0.233 0.000 1.067 132 D HN 0.423 nan 8.370 nan 0.000 0.484 133 P HA -0.147 nan 4.420 nan 0.000 0.217 133 P C 1.354 178.679 177.300 0.043 0.000 1.150 133 P CA 0.561 63.690 63.100 0.049 0.000 0.832 133 P CB 0.344 32.069 31.700 0.042 0.000 0.787 134 V N 0.314 120.254 119.914 0.043 0.000 2.913 134 V HA -0.123 3.996 4.120 -0.000 0.000 0.260 134 V C 2.497 178.613 176.094 0.036 0.000 1.098 134 V CA 2.333 64.654 62.300 0.036 0.000 1.121 134 V CB -1.880 29.963 31.823 0.033 0.000 0.714 134 V HN 0.379 nan 8.190 nan 0.000 0.487 135 T N -4.843 109.737 114.554 0.045 0.000 3.075 135 T HA 0.444 4.794 4.350 -0.000 0.000 0.251 135 T C 1.587 176.301 174.700 0.022 0.000 0.979 135 T CA 1.029 63.150 62.100 0.035 0.000 1.033 135 T CB 1.019 69.914 68.868 0.046 0.000 1.104 135 T HN 0.933 nan 8.240 nan 0.000 0.473 136 G N 1.797 110.614 108.800 0.029 0.000 2.179 136 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 136 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 136 G C -0.129 174.758 174.900 -0.021 0.000 0.990 136 G CA -0.166 44.942 45.100 0.014 0.000 0.646 136 G HN 0.674 nan 8.290 nan 0.000 0.517 137 K N 0.641 121.014 120.400 -0.046 0.000 2.368 137 K HA 0.482 4.802 4.320 -0.000 0.000 0.282 137 K C 0.790 177.252 176.600 -0.230 0.000 1.035 137 K CA -0.206 55.969 56.287 -0.186 0.000 0.973 137 K CB 1.014 33.337 32.500 -0.295 0.000 0.957 137 K HN 0.318 nan 8.250 nan 0.000 0.474 138 I N 3.238 123.655 120.570 -0.254 0.000 2.581 138 I HA 0.131 4.300 4.170 -0.000 0.000 0.288 138 I C -0.275 175.665 176.117 -0.295 0.000 1.047 138 I CA -0.171 61.034 61.300 -0.158 0.000 1.374 138 I CB 0.302 38.242 38.000 -0.101 0.000 1.423 138 I HN 0.471 nan 8.210 nan 0.000 0.549 139 Y N 2.903 123.219 120.300 0.028 0.000 2.677 139 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 139 Y C -0.353 175.612 175.900 0.109 0.000 1.154 139 Y CA -0.820 57.311 58.100 0.051 0.000 1.070 139 Y CB 1.713 40.190 38.460 0.028 0.000 1.294 139 Y HN 0.455 nan 8.280 nan 0.000 0.475 140 H N 1.355 120.539 119.070 0.189 0.000 3.042 140 H HA 0.198 4.753 4.556 -0.000 0.000 0.345 140 H C -0.432 174.892 175.328 -0.006 0.000 1.052 140 H CA -0.652 55.421 56.048 0.041 0.000 1.311 140 H CB 1.614 31.379 29.762 0.006 0.000 1.810 140 H HN 0.645 nan 8.280 nan 0.000 0.505 141 L N 4.153 125.207 121.223 -0.281 0.000 2.189 141 L HA -0.173 4.167 4.340 -0.000 0.000 0.214 141 L C 2.170 178.802 176.870 -0.397 0.000 1.097 141 L CA 1.890 56.544 54.840 -0.309 0.000 0.764 141 L CB -0.433 41.476 42.059 -0.251 0.000 0.900 141 L HN 0.632 nan 8.230 nan 0.000 0.436 142 K N -2.153 117.794 120.400 -0.755 0.000 2.274 142 K HA 0.040 4.360 4.320 -0.000 0.000 0.219 142 K C -0.232 176.255 176.600 -0.189 0.000 1.058 142 K CA -0.140 55.843 56.287 -0.507 0.000 0.920 142 K CB 0.234 32.307 32.500 -0.713 0.000 1.124 142 K HN -0.029 nan 8.250 nan 0.000 0.464 143 Y N 1.831 122.110 120.300 -0.035 0.000 2.335 143 Y HA 0.194 4.744 4.550 -0.000 0.000 0.331 143 Y C 0.139 176.138 175.900 0.165 0.000 1.094 143 Y CA -1.102 57.087 58.100 0.150 0.000 1.253 143 Y CB 0.923 39.551 38.460 0.279 0.000 1.203 143 Y HN 0.178 nan 8.280 nan 0.000 0.508 144 S N 2.035 117.886 115.700 0.252 0.000 3.697 144 S HA -0.122 4.348 4.470 -0.000 0.000 0.388 144 S C -2.408 172.344 174.600 0.253 0.000 0.941 144 S CA -0.194 58.129 58.200 0.205 0.000 1.247 144 S CB -1.583 61.722 63.200 0.176 0.000 0.904 144 S HN 0.597 nan 8.310 nan 0.000 0.518 145 P HA 0.336 nan 4.420 nan 0.000 0.274 145 P C -2.414 174.941 177.300 0.092 0.000 1.246 145 P CA -1.486 61.667 63.100 0.087 0.000 0.795 145 P CB -0.224 31.473 31.700 -0.005 0.000 1.006 146 P HA 0.083 nan 4.420 nan 0.000 0.266 146 P C -0.156 177.070 177.300 -0.123 0.000 1.195 146 P CA 0.261 63.040 63.100 -0.535 0.000 0.768 146 P CB 0.282 31.559 31.700 -0.705 0.000 0.838 147 E N 1.797 121.995 120.200 -0.003 0.000 3.079 147 E HA -0.023 4.327 4.350 -0.000 0.000 0.267 147 E C 0.043 176.636 176.600 -0.012 0.000 1.509 147 E CA 0.007 56.425 56.400 0.030 0.000 1.630 147 E CB -1.381 28.365 29.700 0.077 0.000 1.373 147 E HN 0.259 nan 8.360 nan 0.000 0.439 148 N N 1.891 120.564 118.700 -0.045 0.000 2.702 148 N HA -0.212 4.528 4.740 -0.000 0.000 0.255 148 N C -0.366 175.122 175.510 -0.036 0.000 0.983 148 N CA 1.069 54.093 53.050 -0.044 0.000 0.768 148 N CB -0.561 37.910 38.487 -0.027 0.000 0.918 148 N HN 0.416 nan 8.380 nan 0.000 0.540 149 E N -0.238 119.934 120.200 -0.045 0.000 2.450 149 E HA 0.177 4.527 4.350 -0.000 0.000 0.248 149 E C 0.880 177.456 176.600 -0.041 0.000 0.930 149 E CA -0.644 55.738 56.400 -0.030 0.000 0.854 149 E CB 0.522 30.215 29.700 -0.012 0.000 1.355 149 E HN 0.200 nan 8.360 nan 0.000 0.402 150 E N 0.521 120.705 120.200 -0.027 0.000 2.401 150 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 150 E C 1.636 178.213 176.600 -0.037 0.000 1.023 150 E CA 0.332 56.716 56.400 -0.027 0.000 0.859 150 E CB -0.024 29.668 29.700 -0.014 0.000 0.780 150 E HN 0.416 nan 8.360 nan 0.000 0.523 151 I N 0.843 121.386 120.570 -0.045 0.000 2.315 151 I HA -0.301 3.869 4.170 -0.000 0.000 0.251 151 I C 2.504 178.550 176.117 -0.119 0.000 1.125 151 I CA 1.033 62.296 61.300 -0.063 0.000 1.392 151 I CB -0.415 37.543 38.000 -0.070 0.000 1.065 151 I HN 0.160 nan 8.210 nan 0.000 0.424 152 A N 0.075 122.813 122.820 -0.137 0.000 1.972 152 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 152 A C 2.404 179.935 177.584 -0.089 0.000 1.169 152 A CA 2.082 54.032 52.037 -0.144 0.000 0.635 152 A CB -0.523 18.402 19.000 -0.125 0.000 0.810 152 A HN 0.421 nan 8.150 nan 0.000 0.446 153 S N -0.589 115.074 115.700 -0.061 0.000 2.522 153 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 153 S C 1.539 176.123 174.600 -0.027 0.000 0.986 153 S CA 0.893 59.069 58.200 -0.039 0.000 0.929 153 S CB -0.104 63.079 63.200 -0.029 0.000 0.769 153 S HN 0.846 nan 8.310 nan 0.000 0.529 154 R N 0.767 121.251 120.500 -0.027 0.000 2.546 154 R HA 0.362 4.702 4.340 -0.000 0.000 0.320 154 R C -0.347 175.953 176.300 0.000 0.000 1.021 154 R CA -0.210 55.885 56.100 -0.008 0.000 1.088 154 R CB -0.321 29.980 30.300 0.002 0.000 1.278 154 R HN 0.222 nan 8.270 nan 0.000 0.557 155 L N 1.979 123.192 121.223 -0.017 0.000 2.395 155 L HA 0.331 4.671 4.340 -0.000 0.000 0.269 155 L C 0.489 177.367 176.870 0.013 0.000 1.133 155 L CA -0.212 54.628 54.840 -0.001 0.000 0.812 155 L CB 1.425 43.460 42.059 -0.040 0.000 1.125 155 L HN 0.290 nan 8.230 nan 0.000 0.452 156 T N -0.392 114.182 114.554 0.033 0.000 2.742 156 T HA 0.666 5.016 4.350 -0.000 0.000 0.282 156 T C -0.909 173.814 174.700 0.039 0.000 1.025 156 T CA -0.895 61.226 62.100 0.034 0.000 1.020 156 T CB 2.033 70.926 68.868 0.042 0.000 1.317 156 T HN 0.660 nan 8.240 nan 0.000 0.538 157 Q N -0.689 119.135 119.800 0.039 0.000 2.456 157 Q HA 0.634 4.974 4.340 -0.000 0.000 0.284 157 Q C -1.205 174.813 176.000 0.031 0.000 1.061 157 Q CA -1.313 54.507 55.803 0.029 0.000 0.799 157 Q CB 1.937 30.689 28.738 0.022 0.000 1.445 157 Q HN 0.607 nan 8.270 nan 0.000 0.411 158 R N 0.529 121.018 120.500 -0.017 0.000 2.531 158 R HA 0.208 4.548 4.340 -0.000 0.000 0.273 158 R C 0.572 176.826 176.300 -0.077 0.000 1.070 158 R CA -0.182 55.869 56.100 -0.083 0.000 1.112 158 R CB 0.250 30.411 30.300 -0.231 0.000 1.049 158 R HN 0.745 nan 8.270 nan 0.000 0.508 159 F N 0.022 119.980 119.950 0.014 0.000 2.451 159 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 159 F C 0.838 176.645 175.800 0.011 0.000 1.101 159 F CA 0.329 58.336 58.000 0.012 0.000 1.436 159 F CB -0.101 38.906 39.000 0.012 0.000 1.074 159 F HN 0.419 nan 8.300 nan 0.000 0.553 160 D N -0.678 119.407 120.400 -0.526 0.000 2.615 160 D HA 0.035 4.674 4.640 -0.000 0.000 0.236 160 D C -0.255 175.938 176.300 -0.178 0.000 1.233 160 D CA -0.076 53.740 54.000 -0.307 0.000 0.829 160 D CB -0.488 40.046 40.800 -0.443 0.000 1.024 160 D HN 0.248 nan 8.370 nan 0.000 0.490 161 D N 0.676 121.006 120.400 -0.118 0.000 2.895 161 D HA 0.074 4.714 4.640 -0.000 0.000 0.258 161 D C -0.297 175.983 176.300 -0.034 0.000 1.311 161 D CA -0.093 53.863 54.000 -0.074 0.000 0.843 161 D CB 0.558 41.319 40.800 -0.065 0.000 1.055 161 D HN -0.028 nan 8.370 nan 0.000 0.486 162 T N 0.226 114.765 114.554 -0.024 0.000 2.780 162 T HA 0.007 4.357 4.350 -0.000 0.000 0.294 162 T C 1.454 176.150 174.700 -0.007 0.000 0.949 162 T CA -0.198 61.899 62.100 -0.004 0.000 1.074 162 T CB 1.478 70.353 68.868 0.010 0.000 0.910 162 T HN 0.177 nan 8.240 nan 0.000 0.501 163 E N 2.842 123.040 120.200 -0.002 0.000 2.108 163 E HA -0.251 4.099 4.350 -0.000 0.000 0.203 163 E C 1.795 178.395 176.600 0.000 0.000 1.022 163 E CA 1.935 58.335 56.400 -0.001 0.000 0.823 163 E CB 0.135 29.838 29.700 0.005 0.000 0.744 163 E HN 0.801 nan 8.360 nan 0.000 0.456 164 E N 0.465 120.668 120.200 0.004 0.000 2.347 164 E HA -0.183 4.166 4.350 -0.000 0.000 0.196 164 E C 1.772 178.374 176.600 0.003 0.000 1.008 164 E CA 0.856 57.260 56.400 0.006 0.000 0.852 164 E CB -0.110 29.595 29.700 0.010 0.000 0.783 164 E HN 0.120 nan 8.360 nan 0.000 0.505 165 K N 1.254 121.653 120.400 -0.001 0.000 2.103 165 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 165 K C 2.107 178.698 176.600 -0.014 0.000 1.052 165 K CA 0.857 57.141 56.287 -0.005 0.000 0.945 165 K CB -0.151 32.343 32.500 -0.010 0.000 0.722 165 K HN -0.027 nan 8.250 nan 0.000 0.443 166 V N 1.234 121.136 119.914 -0.020 0.000 2.250 166 V HA -0.368 3.752 4.120 -0.000 0.000 0.250 166 V C 1.990 178.069 176.094 -0.026 0.000 1.060 166 V CA 2.188 64.471 62.300 -0.029 0.000 1.030 166 V CB -0.463 31.346 31.823 -0.024 0.000 0.643 166 V HN 0.314 nan 8.190 nan 0.000 0.445 167 K N -0.608 119.787 120.400 -0.009 0.000 2.113 167 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 167 K C 1.828 178.420 176.600 -0.015 0.000 1.047 167 K CA 1.276 57.563 56.287 -0.000 0.000 0.928 167 K CB -0.555 31.954 32.500 0.017 0.000 0.716 167 K HN 0.223 nan 8.250 nan 0.000 0.446 168 L N 0.921 122.136 121.223 -0.013 0.000 2.023 168 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 168 L C 1.829 178.680 176.870 -0.033 0.000 1.073 168 L CA 1.680 56.512 54.840 -0.013 0.000 0.745 168 L CB -0.331 41.728 42.059 0.000 0.000 0.900 168 L HN 0.083 nan 8.230 nan 0.000 0.435 169 R N -0.955 119.524 120.500 -0.035 0.000 2.237 169 R HA -0.087 4.253 4.340 -0.000 0.000 0.219 169 R C 2.135 178.392 176.300 -0.073 0.000 1.080 169 R CA 0.676 56.753 56.100 -0.038 0.000 0.995 169 R CB -0.343 29.934 30.300 -0.039 0.000 0.875 169 R HN 0.381 nan 8.270 nan 0.000 0.462 170 L N 0.708 121.857 121.223 -0.123 0.000 2.095 170 L HA -0.120 4.220 4.340 -0.000 0.000 0.204 170 L C 2.112 178.653 176.870 -0.547 0.000 1.080 170 L CA 1.275 55.972 54.840 -0.238 0.000 0.759 170 L CB -0.131 41.824 42.059 -0.174 0.000 0.914 170 L HN 0.213 nan 8.230 nan 0.000 0.439 171 E N -0.447 119.524 120.200 -0.381 0.000 2.012 171 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 171 E C 1.896 178.362 176.600 -0.223 0.000 1.007 171 E CA 2.091 58.293 56.400 -0.330 0.000 0.816 171 E CB -0.269 29.392 29.700 -0.065 0.000 0.762 171 E HN 0.459 nan 8.360 nan 0.000 0.451 172 T N 0.773 115.272 114.554 -0.091 0.000 2.721 172 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 172 T C 1.542 176.234 174.700 -0.013 0.000 1.038 172 T CA 1.721 63.811 62.100 -0.017 0.000 1.145 172 T CB -0.531 68.350 68.868 0.022 0.000 0.858 172 T HN 0.264 nan 8.240 nan 0.000 0.459 173 Y N 2.781 122.979 120.300 -0.170 0.000 2.118 173 Y HA -0.235 4.315 4.550 -0.000 0.000 0.260 173 Y C 2.391 178.275 175.900 -0.026 0.000 1.087 173 Y CA 1.250 59.280 58.100 -0.117 0.000 1.075 173 Y CB -1.145 37.224 38.460 -0.151 0.000 0.995 173 Y HN 0.363 nan 8.280 nan 0.000 0.475 174 Y N 1.213 121.285 120.300 -0.380 0.000 2.465 174 Y HA -0.144 4.406 4.550 -0.000 0.000 0.289 174 Y C 2.358 178.117 175.900 -0.234 0.000 1.150 174 Y CA 1.123 58.945 58.100 -0.464 0.000 1.293 174 Y CB -1.772 36.601 38.460 -0.145 0.000 0.977 174 Y HN 0.509 nan 8.280 nan 0.000 0.556 175 Q N 0.949 120.854 119.800 0.174 0.000 2.119 175 Q HA -0.189 4.151 4.340 -0.000 0.000 0.201 175 Q C 0.933 176.942 176.000 0.014 0.000 0.972 175 Q CA 1.926 57.799 55.803 0.116 0.000 0.847 175 Q CB -0.095 28.700 28.738 0.095 0.000 0.903 175 Q HN 0.505 nan 8.270 nan 0.000 0.433 176 N N 1.031 119.709 118.700 -0.037 0.000 2.395 176 N HA -0.011 4.728 4.740 -0.000 0.000 0.175 176 N C 1.893 177.364 175.510 -0.066 0.000 1.029 176 N CA 1.063 54.092 53.050 -0.036 0.000 0.897 176 N CB -0.227 38.249 38.487 -0.019 0.000 0.991 176 N HN 0.554 nan 8.380 nan 0.000 0.441 177 I N -0.912 119.565 120.570 -0.156 0.000 2.700 177 I HA -0.065 4.105 4.170 -0.000 0.000 0.261 177 I C 1.373 177.439 176.117 -0.084 0.000 1.219 177 I CA 1.229 62.441 61.300 -0.147 0.000 1.463 177 I CB -0.226 37.601 38.000 -0.288 0.000 1.092 177 I HN -0.036 nan 8.210 nan 0.000 0.452 178 E N 1.988 122.149 120.200 -0.065 0.000 2.110 178 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 178 E C 2.458 179.043 176.600 -0.024 0.000 0.988 178 E CA 1.805 58.180 56.400 -0.042 0.000 0.804 178 E CB -0.088 29.592 29.700 -0.033 0.000 0.745 178 E HN 0.788 nan 8.360 nan 0.000 0.458 179 S N 0.947 116.644 115.700 -0.006 0.000 2.387 179 S HA -0.066 4.404 4.470 -0.000 0.000 0.226 179 S C 2.149 176.774 174.600 0.042 0.000 1.026 179 S CA 0.356 58.580 58.200 0.041 0.000 0.972 179 S CB -0.493 62.759 63.200 0.085 0.000 0.814 179 S HN 0.118 nan 8.310 nan 0.000 0.477 180 L N 1.086 122.301 121.223 -0.014 0.000 1.970 180 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 180 L C 2.737 179.512 176.870 -0.157 0.000 1.071 180 L CA 1.801 56.589 54.840 -0.087 0.000 0.751 180 L CB -0.704 41.306 42.059 -0.082 0.000 0.889 180 L HN 0.348 nan 8.230 nan 0.000 0.432 181 L N -0.687 120.456 121.223 -0.133 0.000 2.043 181 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 181 L C 2.690 179.496 176.870 -0.106 0.000 1.075 181 L CA 1.786 56.538 54.840 -0.146 0.000 0.752 181 L CB -0.171 41.842 42.059 -0.077 0.000 0.891 181 L HN 0.236 nan 8.230 nan 0.000 0.432 182 S N -0.615 115.057 115.700 -0.047 0.000 2.353 182 S HA -0.146 4.323 4.470 -0.000 0.000 0.222 182 S C 1.001 175.609 174.600 0.014 0.000 1.035 182 S CA 1.325 59.523 58.200 -0.003 0.000 1.025 182 S CB -0.757 62.459 63.200 0.027 0.000 0.902 182 S HN 0.587 nan 8.310 nan 0.000 0.440 183 T N 2.048 116.608 114.554 0.009 0.000 2.939 183 T HA -0.079 4.270 4.350 -0.000 0.000 0.319 183 T C -0.055 174.638 174.700 -0.011 0.000 1.082 183 T CA 0.001 62.106 62.100 0.008 0.000 1.133 183 T CB -0.097 68.721 68.868 -0.084 0.000 1.019 183 T HN 0.280 nan 8.240 nan 0.000 0.548 184 Y N 3.048 123.302 120.300 -0.076 0.000 2.610 184 Y HA -0.024 4.526 4.550 -0.000 0.000 0.344 184 Y C 0.929 176.766 175.900 -0.105 0.000 1.249 184 Y CA -0.102 57.956 58.100 -0.070 0.000 1.909 184 Y CB -0.769 37.667 38.460 -0.040 0.000 1.758 184 Y HN 0.596 nan 8.280 nan 0.000 0.416 185 E N 1.793 121.754 120.200 -0.397 0.000 2.789 185 E HA 0.022 4.372 4.350 -0.000 0.000 0.217 185 E C 0.602 176.954 176.600 -0.413 0.000 0.970 185 E CA -0.022 56.061 56.400 -0.528 0.000 1.201 185 E CB 0.096 29.362 29.700 -0.723 0.000 1.069 185 E HN 0.699 nan 8.360 nan 0.000 0.499 186 N N 1.440 119.968 118.700 -0.287 0.000 2.659 186 N HA -0.117 4.623 4.740 -0.000 0.000 0.194 186 N C 1.076 176.525 175.510 -0.102 0.000 1.140 186 N CA 0.755 53.723 53.050 -0.138 0.000 0.936 186 N CB -0.135 38.336 38.487 -0.026 0.000 0.970 186 N HN 0.280 nan 8.380 nan 0.000 0.449 187 I N -0.632 119.849 120.570 -0.148 0.000 3.832 187 I HA 0.228 4.398 4.170 -0.000 0.000 0.324 187 I C 0.298 176.423 176.117 0.014 0.000 1.447 187 I CA -0.410 60.852 61.300 -0.063 0.000 1.242 187 I CB -0.704 37.245 38.000 -0.085 0.000 1.212 187 I HN -0.114 nan 8.210 nan 0.000 0.415 188 I N 1.380 121.963 120.570 0.022 0.000 2.471 188 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 188 I C -0.180 175.988 176.117 0.085 0.000 1.079 188 I CA -0.384 60.988 61.300 0.119 0.000 1.398 188 I CB 0.771 38.824 38.000 0.089 0.000 1.403 188 I HN -0.071 nan 8.210 nan 0.000 0.530 189 V N 7.136 127.106 119.914 0.093 0.000 2.313 189 V HA 0.240 4.360 4.120 -0.000 0.000 0.278 189 V C 0.175 176.298 176.094 0.047 0.000 1.017 189 V CA -0.931 61.395 62.300 0.044 0.000 0.823 189 V CB 0.896 32.727 31.823 0.012 0.000 1.010 189 V HN 0.622 nan 8.190 nan 0.000 0.443 190 K N 3.455 123.882 120.400 0.045 0.000 2.339 190 K HA 0.557 4.877 4.320 -0.000 0.000 0.286 190 K C -0.801 175.812 176.600 0.021 0.000 1.050 190 K CA -0.271 56.042 56.287 0.045 0.000 0.956 190 K CB 1.592 34.119 32.500 0.045 0.000 0.990 190 K HN 0.478 nan 8.250 nan 0.000 0.475 191 V N 4.056 123.979 119.914 0.015 0.000 2.444 191 V HA 0.129 4.249 4.120 -0.000 0.000 0.294 191 V C -0.199 175.898 176.094 0.005 0.000 1.022 191 V CA -1.030 61.270 62.300 0.001 0.000 0.850 191 V CB 1.490 33.305 31.823 -0.014 0.000 0.992 191 V HN 0.728 nan 8.190 nan 0.000 0.426 192 Q N 2.385 122.186 119.800 0.002 0.000 2.274 192 Q HA 0.218 4.558 4.340 -0.000 0.000 0.280 192 Q C 1.208 177.207 176.000 -0.003 0.000 1.047 192 Q CA 0.565 56.369 55.803 0.003 0.000 0.907 192 Q CB 1.057 29.795 28.738 -0.000 0.000 1.171 192 Q HN 0.986 nan 8.270 nan 0.000 0.381 193 G N 2.394 111.192 108.800 -0.003 0.000 2.887 193 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.211 193 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.211 193 G C 0.159 175.049 174.900 -0.018 0.000 1.152 193 G CA -0.213 44.881 45.100 -0.011 0.000 0.769 193 G HN 0.730 nan 8.290 nan 0.000 0.541 194 D N 1.172 121.562 120.400 -0.017 0.000 2.671 194 D HA 0.473 5.113 4.640 -0.000 0.000 0.228 194 D C 0.309 176.587 176.300 -0.036 0.000 1.102 194 D CA 0.231 54.215 54.000 -0.027 0.000 1.044 194 D CB 0.052 40.842 40.800 -0.018 0.000 1.113 194 D HN 0.276 nan 8.370 nan 0.000 0.480 195 A N 0.511 123.305 122.820 -0.043 0.000 2.566 195 A HA 0.557 4.877 4.320 -0.000 0.000 0.290 195 A C -0.072 177.485 177.584 -0.044 0.000 1.071 195 A CA -0.960 51.051 52.037 -0.043 0.000 0.658 195 A CB 0.404 19.390 19.000 -0.024 0.000 1.285 195 A HN 0.166 nan 8.150 nan 0.000 0.427 196 T N 1.191 115.722 114.554 -0.039 0.000 2.923 196 T HA 0.250 4.600 4.350 -0.000 0.000 0.320 196 T C 1.895 176.597 174.700 0.003 0.000 1.074 196 T CA 0.422 62.507 62.100 -0.025 0.000 1.131 196 T CB 0.229 69.092 68.868 -0.008 0.000 1.058 196 T HN 1.735 nan 8.240 nan 0.000 0.535 197 V N -0.169 119.751 119.914 0.010 0.000 2.469 197 V HA -0.167 3.953 4.120 -0.000 0.000 0.251 197 V C 1.827 177.959 176.094 0.064 0.000 1.064 197 V CA 1.762 64.077 62.300 0.025 0.000 1.066 197 V CB -0.539 31.290 31.823 0.010 0.000 0.667 197 V HN 0.782 nan 8.190 nan 0.000 0.461 198 D N 1.144 121.582 120.400 0.063 0.000 2.123 198 D HA -0.005 4.634 4.640 -0.000 0.000 0.200 198 D C 2.360 178.733 176.300 0.120 0.000 0.976 198 D CA 1.661 55.728 54.000 0.112 0.000 0.831 198 D CB -0.029 40.817 40.800 0.076 0.000 0.974 198 D HN 0.577 nan 8.370 nan 0.000 0.469 199 A N 1.059 123.917 122.820 0.062 0.000 1.908 199 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 199 A C 2.539 180.143 177.584 0.033 0.000 1.181 199 A CA 1.303 53.361 52.037 0.036 0.000 0.627 199 A CB -0.693 18.314 19.000 0.012 0.000 0.818 199 A HN 0.134 nan 8.150 nan 0.000 0.445 200 V N -1.285 118.659 119.914 0.049 0.000 2.283 200 V HA -0.185 3.934 4.120 -0.000 0.000 0.243 200 V C 2.261 178.393 176.094 0.063 0.000 1.039 200 V CA 1.846 64.170 62.300 0.040 0.000 1.016 200 V CB -1.172 30.674 31.823 0.038 0.000 0.650 200 V HN 0.583 nan 8.190 nan 0.000 0.449 201 F N 2.098 122.034 119.950 -0.023 0.000 2.091 201 F HA -0.263 4.263 4.527 -0.000 0.000 0.299 201 F C 2.348 178.144 175.800 -0.006 0.000 1.103 201 F CA 1.482 59.471 58.000 -0.019 0.000 1.228 201 F CB -0.854 38.139 39.000 -0.011 0.000 0.984 201 F HN 0.075 nan 8.300 nan 0.000 0.477 202 A N 0.583 123.301 122.820 -0.171 0.000 1.927 202 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 202 A C 2.327 179.759 177.584 -0.253 0.000 1.185 202 A CA 2.092 53.981 52.037 -0.246 0.000 0.639 202 A CB -0.710 18.251 19.000 -0.065 0.000 0.820 202 A HN 0.370 nan 8.150 nan 0.000 0.451 203 K N -0.374 119.928 120.400 -0.163 0.000 2.025 203 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 203 K C 1.881 178.382 176.600 -0.166 0.000 1.049 203 K CA 1.447 57.658 56.287 -0.126 0.000 0.933 203 K CB -0.606 31.851 32.500 -0.072 0.000 0.714 203 K HN 0.640 nan 8.250 nan 0.000 0.438 204 I N 1.381 121.830 120.570 -0.201 0.000 2.394 204 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 204 I C 2.390 178.327 176.117 -0.300 0.000 1.136 204 I CA 1.089 62.265 61.300 -0.207 0.000 1.425 204 I CB -0.267 37.652 38.000 -0.134 0.000 1.079 204 I HN 0.234 nan 8.210 nan 0.000 0.425 205 D N 1.023 121.132 120.400 -0.485 0.000 2.084 205 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 205 D C 1.948 178.158 176.300 -0.150 0.000 0.985 205 D CA 1.394 55.164 54.000 -0.383 0.000 0.826 205 D CB 0.181 40.589 40.800 -0.653 0.000 0.978 205 D HN 0.141 nan 8.370 nan 0.000 0.456 206 E N 0.390 120.491 120.200 -0.165 0.000 2.118 206 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 206 E C 2.000 178.560 176.600 -0.068 0.000 0.992 206 E CA 0.340 56.686 56.400 -0.089 0.000 0.804 206 E CB -0.451 29.197 29.700 -0.086 0.000 0.741 206 E HN 0.290 nan 8.360 nan 0.000 0.458 207 L N -0.117 121.050 121.223 -0.093 0.000 1.988 207 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 207 L C 2.061 178.887 176.870 -0.074 0.000 1.071 207 L CA 1.575 56.368 54.840 -0.079 0.000 0.744 207 L CB -0.441 41.561 42.059 -0.094 0.000 0.893 207 L HN 0.165 nan 8.230 nan 0.000 0.433 208 L N -0.556 120.598 121.223 -0.114 0.000 2.079 208 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 208 L C 2.587 179.478 176.870 0.034 0.000 1.081 208 L CA 1.281 56.052 54.840 -0.115 0.000 0.752 208 L CB -1.693 40.141 42.059 -0.375 0.000 0.896 208 L HN 0.511 nan 8.230 nan 0.000 0.433 209 G N 0.190 109.040 108.800 0.083 0.000 2.440 209 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 209 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 209 G C 1.828 176.749 174.900 0.034 0.000 1.154 209 G CA 1.201 46.355 45.100 0.090 0.000 0.767 209 G HN 0.525 nan 8.290 nan 0.000 0.552 210 S N 0.631 116.335 115.700 0.006 0.000 2.387 210 S HA 0.010 4.480 4.470 -0.000 0.000 0.226 210 S C 2.347 176.945 174.600 -0.003 0.000 1.026 210 S CA 0.950 59.149 58.200 -0.003 0.000 0.972 210 S CB -0.397 62.796 63.200 -0.013 0.000 0.814 210 S HN 0.351 nan 8.310 nan 0.000 0.477 211 I N 1.578 122.143 120.570 -0.009 0.000 2.335 211 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 211 I C 2.383 178.497 176.117 -0.005 0.000 1.129 211 I CA 1.159 62.449 61.300 -0.016 0.000 1.402 211 I CB -0.518 37.460 38.000 -0.037 0.000 1.069 211 I HN 0.286 nan 8.210 nan 0.000 0.424 212 L N 0.295 121.526 121.223 0.014 0.000 2.093 212 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 212 L C 2.530 179.405 176.870 0.008 0.000 1.085 212 L CA 1.416 56.269 54.840 0.021 0.000 0.755 212 L CB -0.499 41.589 42.059 0.048 0.000 0.904 212 L HN 0.252 nan 8.230 nan 0.000 0.435 213 E N -0.130 120.073 120.200 0.006 0.000 2.051 213 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 213 E C 2.156 178.756 176.600 -0.001 0.000 0.991 213 E CA 0.894 57.295 56.400 0.001 0.000 0.799 213 E CB 0.076 29.775 29.700 -0.001 0.000 0.748 213 E HN 0.333 nan 8.360 nan 0.000 0.449 214 K N 1.479 121.878 120.400 -0.002 0.000 1.987 214 K HA -0.167 4.153 4.320 -0.000 0.000 0.216 214 K C 1.947 178.546 176.600 -0.002 0.000 1.051 214 K CA 1.292 57.578 56.287 -0.002 0.000 0.942 214 K CB -0.574 31.923 32.500 -0.004 0.000 0.722 214 K HN 0.088 nan 8.250 nan 0.000 0.444 215 K N 1.055 121.453 120.400 -0.004 0.000 2.044 215 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 215 K C 1.970 178.569 176.600 -0.002 0.000 1.049 215 K CA 1.309 57.594 56.287 -0.004 0.000 0.927 215 K CB -0.392 32.102 32.500 -0.010 0.000 0.713 215 K HN 0.351 nan 8.250 nan 0.000 0.443 216 N N 1.575 120.274 118.700 -0.001 0.000 2.289 216 N HA -0.216 4.524 4.740 -0.000 0.000 0.184 216 N C 1.761 177.271 175.510 -0.000 0.000 1.016 216 N CA 1.008 54.058 53.050 -0.000 0.000 0.872 216 N CB 0.126 38.613 38.487 -0.000 0.000 0.973 216 N HN 0.338 nan 8.380 nan 0.000 0.433 217 E N 0.526 120.726 120.200 -0.000 0.000 2.031 217 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 217 E C 2.166 178.766 176.600 0.001 0.000 0.994 217 E CA 1.222 57.622 56.400 0.000 0.000 0.800 217 E CB -0.036 29.664 29.700 0.000 0.000 0.752 217 E HN 0.408 nan 8.360 nan 0.000 0.447 218 M N 0.154 119.755 119.600 0.002 0.000 2.117 218 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 218 M C 2.343 178.645 176.300 0.003 0.000 1.065 218 M CA 1.054 56.356 55.300 0.003 0.000 1.114 218 M CB -0.081 32.522 32.600 0.004 0.000 1.361 218 M HN 0.075 nan 8.290 nan 0.000 0.408 219 V N -0.534 119.381 119.914 0.003 0.000 2.380 219 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 219 V C 1.449 177.545 176.094 0.002 0.000 1.063 219 V CA 1.677 63.978 62.300 0.003 0.000 1.055 219 V CB -0.594 31.230 31.823 0.002 0.000 0.657 219 V HN 0.356 nan 8.190 nan 0.000 0.455 220 S N 0.205 115.905 115.700 0.002 0.000 2.849 220 S HA 0.153 4.623 4.470 -0.000 0.000 0.244 220 S C 0.683 175.284 174.600 0.001 0.000 1.297 220 S CA -0.115 58.085 58.200 0.001 0.000 1.241 220 S CB -0.128 63.072 63.200 0.000 0.000 0.958 220 S HN 0.444 nan 8.310 nan 0.000 0.489 221 S N 3.676 119.378 115.700 0.002 0.000 2.465 221 S HA 0.140 4.610 4.470 -0.000 0.000 0.307 221 S C 0.997 175.599 174.600 0.002 0.000 1.187 221 S CA -0.334 57.867 58.200 0.002 0.000 1.141 221 S CB -0.137 63.065 63.200 0.003 0.000 1.108 221 S HN 0.727 nan 8.310 nan 0.000 0.525 222 T N 0.000 114.555 114.554 0.001 0.000 3.816 222 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 222 T CA 0.000 62.101 62.100 0.001 0.000 1.349 222 T CB 0.000 68.868 68.868 0.001 0.000 0.612 222 T HN 0.000 nan 8.240 nan 0.000 0.658